(2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6R)-2-[(Z)-dec-8-en-4,6-diynoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

C22H30O12 — CID 56950100

IUPAC(2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6R)-2-[(Z)-dec-8-en-4,6-diynoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESC/C=C\C#CC#CCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C22H30O12/c1-2-3-4-5-6-7-8-9-10-31-22-19(15(26)13(24)12(11-23)32-22)34-21-17(28)14(25)16(27)18(33-21)20(29)30/h2-3,12-19,21-28H,8-11H2,1H3,(H,29,30)/b3-2-/t12-,13-,14+,15+,16+,17-,18+,19-,21+,22-/m1/s1
InChIKeyFGNHTBMBJBRSIA-HVCLMKLXSA-N
MW486.47 g/mol
LogP-2.92
Rot. Bonds8

About (2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6R)-2-[(Z)-dec-8-en-4,6-diynoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

(2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6R)-2-[(Z)-dec-8-en-4,6-diynoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 56950100) has the molecular formula C22H30O12 and a molecular weight of 486.47 g/mol. Its IUPAC name is (2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6R)-2-[(Z)-dec-8-en-4,6-diynoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6R)-2-[(Z)-dec-8-en-4,6-diynoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
PubChem CID56950100
Molecular FormulaC22H30O12
Molecular Weight486.47 g/mol
Exact Mass486.17
IUPAC Name(2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6R)-2-[(Z)-dec-8-en-4,6-diynoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESC/C=C\C#CC#CCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C22H30O12/c1-2-3-4-5-6-7-8-9-10-31-22-19(15(26)13(24)12(11-23)32-22)34-21-17(28)14(25)16(27)18(33-21)20(29)30/h2-3,12-19,21-28H,8-11H2,1H3,(H,29,30)/b3-2-/t12-,13-,14+,15+,16+,17-,18+,19-,21+,22-/m1/s1
InChIKeyFGNHTBMBJBRSIA-HVCLMKLXSA-N
XLogP-2.92
TPSA195.60 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500486.47
LogP ≤ 5-2.92
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6R)-2-[(Z)-dec-8-en-4,6-diynoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6R)-2-[(Z)-dec-8-en-4,6-diynoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
The IUPAC name of (2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6R)-2-[(Z)-dec-8-en-4,6-diynoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 56950100) is (2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6R)-2-[(Z)-dec-8-en-4,6-diynoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6R)-2-[(Z)-dec-8-en-4,6-diynoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6R)-2-[(Z)-dec-8-en-4,6-diynoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid is C/C=C\C#CC#CCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6R)-2-[(Z)-dec-8-en-4,6-diynoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
The InChIKey is FGNHTBMBJBRSIA-HVCLMKLXSA-N. The full InChI is InChI=1S/C22H30O12/c1-2-3-4-5-6-7-8-9-10-31-22-19(15(26)13(24)12(11-23)32-22)34-21-17(28)14(25)16(27)18(33-21)20(29)30/h2-3,12-19,21-28H,8-11H2,1H3,(H,29,30)/b3-2-/t12-,13-,14+,15+,16+,17-,18+,19-,21+,22-/m1/s1.
What are the key properties of (2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6R)-2-[(Z)-dec-8-en-4,6-diynoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
(2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6R)-2-[(Z)-dec-8-en-4,6-diynoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 486.47 g/mol, XLogP of -2.92, 8 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6R)-2-[(Z)-dec-8-en-4,6-diynoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 56950100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).